N-[3-(1,4-oxazin-4-yl)propyl]aniline

C13H16N2O — CID 175592042

IUPACN-[3-(1,4-oxazin-4-yl)propyl]aniline
SMILESC1=CN(CCCNc2ccccc2)C=CO1
InChIInChI=1S/C13H16N2O/c1-2-5-13(6-3-1)14-7-4-8-15-9-11-16-12-10-15/h1-3,5-6,9-12,14H,4,7-8H2
InChIKeyDVQNNUVCJPLCPM-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.76
Rot. Bonds5

About N-[3-(1,4-oxazin-4-yl)propyl]aniline

N-[3-(1,4-oxazin-4-yl)propyl]aniline (PubChem CID 175592042) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-[3-(1,4-oxazin-4-yl)propyl]aniline.

Molecular Properties

Compound NameN-[3-(1,4-oxazin-4-yl)propyl]aniline
PubChem CID175592042
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-[3-(1,4-oxazin-4-yl)propyl]aniline
SMILESC1=CN(CCCNc2ccccc2)C=CO1
InChIInChI=1S/C13H16N2O/c1-2-5-13(6-3-1)14-7-4-8-15-9-11-16-12-10-15/h1-3,5-6,9-12,14H,4,7-8H2
InChIKeyDVQNNUVCJPLCPM-UHFFFAOYSA-N
XLogP2.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,4-oxazin-4-yl)propyl]aniline?
The IUPAC name of N-[3-(1,4-oxazin-4-yl)propyl]aniline (CID 175592042) is N-[3-(1,4-oxazin-4-yl)propyl]aniline.
What is the SMILES notation for N-[3-(1,4-oxazin-4-yl)propyl]aniline?
The canonical SMILES for N-[3-(1,4-oxazin-4-yl)propyl]aniline is C1=CN(CCCNc2ccccc2)C=CO1.
What is the InChIKey of N-[3-(1,4-oxazin-4-yl)propyl]aniline?
The InChIKey is DVQNNUVCJPLCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-5-13(6-3-1)14-7-4-8-15-9-11-16-12-10-15/h1-3,5-6,9-12,14H,4,7-8H2.
What are the key properties of N-[3-(1,4-oxazin-4-yl)propyl]aniline?
N-[3-(1,4-oxazin-4-yl)propyl]aniline has a molecular weight of 216.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,4-oxazin-4-yl)propyl]aniline is sourced from PubChem (CID 175592042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).